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L-- . ., . ., . .
(, ) 3 - L. O=C-N-H .

. . . . , O=C-N-H [1-3]. , , , , NH···O=C . , . [4,5] - , O=C-N-H
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, . , , , , , . N-H O=C-N-H L. «-» . . 20 l- - PM3 [6] MOPAC7.01. [7] . EF PRECISE. O=C-N-H . . . . =···H-N , 200
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. . . -- -- 2007, . 2, . 291304 Samchenko A. A. at al. -- MCE -- 2007, v. 2, p. 291304

[8], -, , [9], O=C-N-H [1,2]. [4,5] , O=C-N-H , .1, - .

. 1. 3 , H2C=CH-NH2, .

, .2, N- C- . , 270 HNC O=C-N, HNC 270 O=C-N. -- -

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±200.

. 2. 3 ValThr, ValHys, ValSer .

, N-H , , «» - . , O=C-N-H . , , N- C- OCNH , , N-H 400 . 3 .
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. . . -- -- 2007, . 2, . 291304 Samchenko A. A. at al. -- MCE -- 2007, v. 2, p. 291304

. N- C- : ) -OCNH-Ala ( - N- 20 l-, Ala ) ) Ala-OCNH-X, - (. 3).

)

)

. 3. N C- , 3- : ) N-; ) -. - .

, , . , , -. 1. N- , 3 , . , '= '- ( N-) O=C'-N-H , . «»
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( 1-3, .3) HNC. . , . N-H OCNH . ( , - , 1). 5 . -OCNH-Ala ( = , , ). - OCN-H . . 4. , , () N-H - . , , -, 1 (.3) , .. . -, O=CNH , N- (.1).
296

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N-H . , 0.5-1.0 /, 2- 3- .

.4. 3 1, 2 3 AlaAla, LeuAla, IleAla, ValAla, «» .

, , -147±70 -61±10, . , , , , -120±100 -60±40. - (= -600 = 500), , - «» N-H , . [10-14], - , - -. -

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, : . , 3- , - N··· «» . (.5) , - , , ( 3) . , «» N-H ( +200, 1), , , .

.5. 3 1, 2 3 ArgAla, LysAla, «» .

, , : -900 «» -400 «» . , -600 , O=CN-H. , . Arg Lys 298

. . . -- -- 2007, . 2, . 291304 Samchenko A. A. at al. -- MCE -- 2007, v. 2, p. 291304

[10-14]. , , : , , . (.6) .

.6. 3 1, 2 3 AspAla, AsnAla, GluAla, GlnAla, «» .

( 200) (, , -900 +400) - . [10-14]. : , , . 3 (.7). , - , - -. 299

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, , -1480 -640, «» ( = -250).

.7. 3 1, 2 3 SerAla, ThrAla, CysAla, MetAla «»

[10-14] .

.8. 3 1, 2 3 PheAla, TrpAla, TyrAla, HysAla, «» .

, (, , -

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) N-. - . (.8, 1) «» . . , , [10-14]. N-. GlyAla 3 -1000, -1400 - . 1800. - - . , Gly- N- -, - . [10-14]. ProAla , N- - , : = -1480 = -570. «» N-H , , I, . . , , - , .
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2. - N- , , . , O=CN-H Ala-OCNH-X (.3) N-C , . , , . .9 , «» , Ile, N- C-.

.9. 3 Ile- N- C- . Ile-OCNH-Ala, Ala-OCNH-Ile.

, - O=CN-H . C- . , , X-OCNH-Y ( X,Y 20
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l-), , : N- -. , , - - N- [10,14]. 1. MacArthur, M. W.; Thornton, J.M. Deviations from planarity of the peptide bond in peptides and proteins. // J.Mol.Biol. 1996, V. 264, P.1180 2. Carugo,O Incoherent relationship between torsion values and bonds lengths in atomic resolution protein crystal structures. // Acta.Chim.Slov. 2003, V. 50, P. 505. 3. Sulzbach,H.M.; Schleyer,P.v.R.; Schaefer,III H.F. Influence of the nonplanarity of the amide moiety on computed chemical shifts in peptide analogs. Is the amide nitrogen pyramidal? // J.Am.Chem.Soc. 1995, V.117, P. 2632-2637. 4. .., .., .. // . 2007, 52, .2, . 209-215. 5. .., .., .., .. --N-H L- // ... 2006. .13. .453-465. 6. Stewart J.P. "Optimization of Parameters for Semiempirical Methods. I. Method" // J. Comput. Chem.1989. V.10. P. 209-220. 7. Stewart J.P. "Optimization of Parameters for Semiempirical Methods. II. Applications" // J. Comput. Chem.1989. V.10. P. 221-264.

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8. AlanG.Walton Polipeptides and protein structure. Elsevier NewYork 1981. 393 c. 9. Zagrovic, B.; Jayachandran, G.; Ian S. Millett, Doniach, S.; Vijay S. Pande, V.S. How Large is an -Helix? Studies of the Radii of Gyration of Helical Peptides by Small-angle X-ray Scattering and Molecular Dynamics.// J.Mol.Biol. 2005, V.353, P.232-241 10. Brown, R.D.; Godfrey, P.D.; Kleibmer, B. The inversion-torsion motion in vinylamine. // J.mol.spectroscopy 1987, V. 124, P. 21 11. .., .. . - .: «», 2002. 12. Cook D.A. The relation between amino acid sequence and protein con-formation. // J.Mol.Biol. 1967. V.29., P. 167-171. 13. Cochran D.A.E., Penel S. and Doig A.J. Effect of the N1 residue on the stability of the -helix for all 20 amino acids // Protein Science. 2001. V.10. P.463470. 14. Iqbalsyah T.M. and Doig A.J. Effect of the N3 residue on the stability of the -helix. // Protein Science. 2004. V.3. P.3239. 15. .C. . ., , 1986

NON-PLANAR FORM BISTABILITY OF PEPTIDE GROUP IN DIPEPTIDE STRUCTURE Samchenko A. A., Kabanov A. V., Komarov V. M. (Russia, Pushchino)
Based on 3 quantum-chemical calculations we discussed the important role of peptide structure polymorphism in organization of conformation of simple dipeptides of l-aminoacids. The influence of nature and site position of amino acid residue on torsion liability of O=C-NH fragment in dipeptide structure is determined.

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